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- W2265888960 abstract "The molecular equilibrium geometry was optimized by using the AM1. Then the electronic spectra were obtained by the time dependent Hartree-Fock equation. On the basis of those results and according to sum-over-states formula, the program for calculation the first hyperpolarisability was devised. The first hyperpolarisability properties of the different substituted position were discussed. The results show than 1,6-dinitryl pyridine and 3,4,5-trinitryl pyridine have larger first hyperpolarisability response. The calculated results were explained based on the electronic structures of the molecules." @default.
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- W2265888960 date "2005-09-20" @default.
- W2265888960 modified "2023-09-23" @default.
- W2265888960 title "單、雙、三硝基取代吡啶衍生物一階超極化率的理論研究" @default.
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